(2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide

C21H35NO — CID 118707907

IUPAC(2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide
SMILESCCC/C=C/C/C=C/CCC/C=C/C=C/C(=O)NCC(C)CC
InChIInChI=1S/C21H35NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20(3)5-2/h7-8,10-11,15-18,20H,4-6,9,12-14,19H2,1-3H3,(H,22,23)/b8-7+,11-10+,16-15+,18-17+
InChIKeyHGYPPGZPVQBDIS-UWKXONKZSA-N
MW317.52 g/mol
LogP5.73
Rot. Bonds13

About (2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide

(2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide (PubChem CID 118707907) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide.

Molecular Properties

Compound Name(2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide
PubChem CID118707907
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide
SMILESCCC/C=C/C/C=C/CCC/C=C/C=C/C(=O)NCC(C)CC
InChIInChI=1S/C21H35NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20(3)5-2/h7-8,10-11,15-18,20H,4-6,9,12-14,19H2,1-3H3,(H,22,23)/b8-7+,11-10+,16-15+,18-17+
InChIKeyHGYPPGZPVQBDIS-UWKXONKZSA-N
XLogP5.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide with MolForge

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Related Compounds

Pellitorine
CID 5318516
Spilanthol
CID 5353001
N-Isobutyl-2,4,8,10,12-tetradecapentaenamide
CID 5318518
Dodecatetraenoic acid isobutylamide, (2E,4E)-
CID 6443006
(E,E)-2,4-Decadienoic isobutylamide
CID 11368078
Pipericine
CID 9974234
Dodeca-2E,4E,8Z,10Z-Tetraenoic Acid Isobutylamide
CID 11413953
Tetradeca-2E,4E-Dienoic Acid Isobutylamide
CID 10731388
2,4,14-Eicosatrienoic acid isobutylamide
CID 10338645
2,4-Undecadiene-8,10-diynoic acid isobutylamide
CID 15609884
(2E,4E,8Z)-N-isobutyltetradeca-2,4,8-trienamide
CID 73355665
(2E,4E,8Z,10E)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide
CID 6440539

Frequently Asked Questions

What is the IUPAC name of (2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide?
The IUPAC name of (2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide (CID 118707907) is (2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide.
What is the SMILES notation for (2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide?
The canonical SMILES for (2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide is CCC/C=C/C/C=C/CCC/C=C/C=C/C(=O)NCC(C)CC.
What is the InChIKey of (2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide?
The InChIKey is HGYPPGZPVQBDIS-UWKXONKZSA-N. The full InChI is InChI=1S/C21H35NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20(3)5-2/h7-8,10-11,15-18,20H,4-6,9,12-14,19H2,1-3H3,(H,22,23)/b8-7+,11-10+,16-15+,18-17+.
What are the key properties of (2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide?
(2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide has a molecular weight of 317.52 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,9E,12E)-N-(2-methylbutyl)hexadeca-2,4,9,12-tetraenamide is sourced from PubChem (CID 118707907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).